In the age of remote or cloud computing and wearable devices, technology and scientific research drive each other. For instance gadgets such as the wearable computer, which include watch, band and Google Glass® wearable technology, changed the way people use technology. The important aspect of the changing technology is the ability to perform remote computing tasks. For example, transmitting and storing data representing a print job using an e-mail message has been discussed in U.S. Pat. No. 7,321,437. The print jobs are sent as email attachments which are received at the print facility at the remote location which is email enabled. The embodiment in U.S. '437 specifies the job queuing and retention in the memory, extraction of attached documents and the distribution of print jobs to the network printer. Although U.S. '437 discloses the idea of print jobs sent over network, it does not specify the action tags as mails or email subject lines.
Similarly, complex computational chemistry problems can be solved by sending jobs over the network. Researchers working with computational chemistry or any molecular informatics area may have many options for individual or batch job submission either non-interactively or interactively, in case of shell scripts it can be through a pbs script via the command “qsub” included in the script or “<qsub>space<pbs directives>” on the console. Alternately, a user can use portal systems or web browsers to submit jobs with facilities providing web servers, which may or may not provide application programming interface for automation. In this case, a web portal may act as an intermediary between those seeking to submit jobs and the system which actually executes the jobs. The system which opts for monitoring the jobs may provide access to the user to check job status. However the above mentioned method involves a significant amount of technical expertise on the user part. These many options to submit jobs for chemical or biological computing remotely are due to the dire need of heavy computational resources, which usually is, but not limited to, a part of an institutional infrastructure shared by many research groups simultaneously. The user thus has a natural preference for such high performance clusters over their modest desktop machines.
In continuation of the aforesaid problems, in the area of molecular dynamics studies, the researcher routinely has to provide binary files with the coordinates and structure files as an input to the system, as part of computationally intensive jobs. Generating energy trajectory files of macromolecules in a biological system is a computationally intensive job. The minimization and production job is run in multiple binary files containing the input files. The trajectory file obtained at the end of the production run is helpful for understanding the energetics of a protein model in a dynamic system.
In the area of chemical informatics, wherein the researcher submits input molecules in any standard chemical data exchange formats, for virtual library generation, has to go through a pipeline or an array of specific computational chemistry steps such as scaffold extraction, the subcomponents of which are compound fragments, eventually participate in a combinatorial virtual reaction to arrive at a final chemical virtual library.
US 2004/0019432 discusses a method for integrating a computer-aided molecular discovery process across a plurality of computer-aided molecular discovery applications, wherein the sequence or structure of the protein is retrieved, binding sites identified, and compounds are docked in a heterogeneous cluster. However, there has been no mention of an elastic cloud computing system when the load is high and the remote computing scenario has not even been discussed.
US 2006/0132489 refers to a graphical processor coupled with the normal processor to share the overload of the remote computing jobs such as image compression, decompression and image processing. But the invention claimed in US2006/0132489 does not highlight the method or apparatus for transmission of messages and receiving data as remote jobs and response executed on remote systems.
Further, U.S. Pat. No. 8,660,968 (Indian equivalent 1964/MUMNP/2013) relates to systems and methods for remote classification of chemical reaction assays.
Furthermore, U.S. Pat. No. 8,873,815 discloses a method and apparatus for the remote analysis of a chemical compound microarray supported on a substrate and is adapted to enable a user, such as medical personnel, to access the diagnostic functions by sending an image to the remote server via an e-mail, web portal, or mms text message. The pixels in the [said] image are compared to the reference pixels. The image analysis application alters the image in order to calibrate the pixels of the image to correlate to the properties of the reference pixels. The image application is further configured to inspect/analyze the pixels in the image, and identify those colors within a gradient range of the calibrated pixels. The image application then compares the pixel values with values stored within the database or the memory store. The stored values can correspond to a particular illness, while the intensity of the colors of the image can correspond to the severity of the infection, deficiency, or status.
It is a point to be noted that all of the aforementioned prior arts refer to client-server design where the user needs to be connected to the system to send and receive the data. None of the cited documents discusses the offline processing of the jobs.
In view of stated specific task of performance under high load, the inventors of present invention suggests a novel way of sending text data or structure data by e-mail to a host computer and evaluate the data.
The present invention is a comprehensive and well defined resource of remote job submission for chemical computing.